1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

C12H14IN3O6 — CID 89028199

IUPAC1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CC2CO2)c(=O)n(CC2OC2I)c(=O)n1CC1CO1
InChIInChI=1S/C12H14IN3O6/c13-9-8(22-9)3-16-11(18)14(1-6-4-20-6)10(17)15(12(16)19)2-7-5-21-7/h6-9H,1-5H2
InChIKeyNFUAZVSHWHEPRB-UHFFFAOYSA-N
MW423.16 g/mol
LogP-1.87
Rot. Bonds6

About 1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 89028199) has the molecular formula C12H14IN3O6 and a molecular weight of 423.16 g/mol. Its IUPAC name is 1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID89028199
Molecular FormulaC12H14IN3O6
Molecular Weight423.16 g/mol
Exact Mass422.99
IUPAC Name1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CC2CO2)c(=O)n(CC2OC2I)c(=O)n1CC1CO1
InChIInChI=1S/C12H14IN3O6/c13-9-8(22-9)3-16-11(18)14(1-6-4-20-6)10(17)15(12(16)19)2-7-5-21-7/h6-9H,1-5H2
InChIKeyNFUAZVSHWHEPRB-UHFFFAOYSA-N
XLogP-1.87
TPSA103.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.16
LogP ≤ 5-1.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 89028199) is 1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is O=c1n(CC2CO2)c(=O)n(CC2OC2I)c(=O)n1CC1CO1.
What is the InChIKey of 1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is NFUAZVSHWHEPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O6/c13-9-8(22-9)3-16-11(18)14(1-6-4-20-6)10(17)15(12(16)19)2-7-5-21-7/h6-9H,1-5H2.
What are the key properties of 1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 423.16 g/mol, XLogP of -1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-iodooxiran-2-yl)methyl]-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 89028199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).